IngredientID 45250
(2s)-1,2-di-o-palmitoyl-3-o-(6-sulpho-α-d-quinovopyranosyl)glycerol
C41H78O12S
Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Ingredient: 1Target: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 45250
- Core Entity Id
- 88261
- Source Entity Count
- 1
- Preferred Name
- (2s)-1,2-di-o-palmitoyl-3-o-(6-sulpho-α-d-quinovopyranosyl)glycerol
- Name En
- Pubchem Id
- 14463145
- Smiles Canonical
- CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC
- Molecular Formula
- C41H78O12S
- Molecular Weight
- 795.1000
- Inchikey
- RVUUQPKXGDTQPG-UHFFFAOYSA-N
- Inchi
- InChI=1S/C41H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-31-34(32-51-41-40(46)39(45)38(44)35(53-41)33-54(47,48)49)52-37(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-41,44-46H,3-33H2,1-2H3,(H,47,48,49)
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 11.5000
- Num H Donors
- 4
- Num H Acceptors
- 12
- Num Rotatable Bonds
- 38
- Drug Likeness
- Polar Surface Area
- 195.0000
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2s)-1,2-di-o-palmitoyl-3-o-(6-sulpho-α-d-quinovopyranosyl)glycerol
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN017803
Attributes
Merged source attributes and domain-specific metadata.
Smiles
CCCCCCCCCCCCCCCC(=O)OCC(COC1C(C(C(C(O1)CS(=O)(=O)O)O)O)O)OC(=O)CCCCCCCCCCCCCCC
Molecular Formula
C41H78O12S